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Dicoronylene++ (C48H20++)
Molecular Formula
C48H20++
Mass
596.156501 u.
InChIKey
XMXVJTBZYQEISI-UHFFFAOYSA-N
InChI
1S/C48H20/c1-5-23-9-13-27-17-31-33-19-29-15-11-25-7-3-22-4-8-26-12-16-30-20-34(46(33)48-43(29)39(25)36(22)40(26)44(30)48)32-18-28-14-10-24-6-2-21(1)35-37(23)41(27)47(45(31)32)42(28)38(24)35/h1-20H/q+2
Related Molecules
Electronic States :

Task: OPTIMIZE C48H20++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-1841.264634

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.005569 b
0.001193 c
0.000983

#

Atom

Basis Sets

1

Carbon(C, 6, 12)

D95V**

2

Carbon(C, 6, 12)

D95V**

3

Carbon(C, 6, 12)

D95V**

4

Carbon(C, 6, 12)

D95V**

5

Carbon(C, 6, 12)

D95V**

6

Carbon(C, 6, 12)

D95V**

7

Carbon(C, 6, 12)

D95V**

8

Carbon(C, 6, 12)

D95V**

9

Carbon(C, 6, 12)

D95V**

10

Carbon(C, 6, 12)

D95V**

11

Carbon(C, 6, 12)

D95V**

12

Carbon(C, 6, 12)

D95V**

13

Carbon(C, 6, 12)

D95V**

14

Carbon(C, 6, 12)

D95V**

15

Carbon(C, 6, 12)

D95V**

16

Carbon(C, 6, 12)

D95V**

17

Carbon(C, 6, 12)

D95V**

18

Carbon(C, 6, 12)

D95V**

19

Carbon(C, 6, 12)

D95V**

20

Carbon(C, 6, 12)

D95V**

21

Carbon(C, 6, 12)

D95V**

22

Carbon(C, 6, 12)

D95V**

23

Carbon(C, 6, 12)

D95V**

24

Carbon(C, 6, 12)

D95V**

25

Carbon(C, 6, 12)

D95V**

26

Carbon(C, 6, 12)

D95V**

27

Carbon(C, 6, 12)

D95V**

28

Carbon(C, 6, 12)

D95V**

29

Carbon(C, 6, 12)

D95V**

30

Carbon(C, 6, 12)

D95V**

31

Carbon(C, 6, 12)

D95V**

32

Carbon(C, 6, 12)

D95V**

33

Carbon(C, 6, 12)

D95V**

34

Carbon(C, 6, 12)

D95V**

35

Carbon(C, 6, 12)

D95V**

36

Carbon(C, 6, 12)

D95V**

37

Carbon(C, 6, 12)

D95V**

38

Carbon(C, 6, 12)

D95V**

39

Carbon(C, 6, 12)

D95V**

40

Carbon(C, 6, 12)

D95V**

41

Carbon(C, 6, 12)

D95V**

42

Carbon(C, 6, 12)

D95V**

43

Carbon(C, 6, 12)

D95V**

44

Carbon(C, 6, 12)

D95V**

45

Carbon(C, 6, 12)

D95V**

46

Carbon(C, 6, 12)

D95V**

47

Carbon(C, 6, 12)

D95V**

48

Carbon(C, 6, 12)

D95V**

49

Hydrogen(H, 1, 1)

D95V**

50

Hydrogen(H, 1, 1)

D95V**

51

Hydrogen(H, 1, 1)

D95V**

52

Hydrogen(H, 1, 1)

D95V**

53

Hydrogen(H, 1, 1)

D95V**

54

Hydrogen(H, 1, 1)

D95V**

55

Hydrogen(H, 1, 1)

D95V**

56

Hydrogen(H, 1, 1)

D95V**

57

Hydrogen(H, 1, 1)

D95V**

58

Hydrogen(H, 1, 1)

D95V**

59

Hydrogen(H, 1, 1)

D95V**

60

Hydrogen(H, 1, 1)

D95V**

61

Hydrogen(H, 1, 1)

D95V**

62

Hydrogen(H, 1, 1)

D95V**

63

Hydrogen(H, 1, 1)

D95V**

64

Hydrogen(H, 1, 1)

D95V**

65

Hydrogen(H, 1, 1)

D95V**

66

Hydrogen(H, 1, 1)

D95V**

67

Hydrogen(H, 1, 1)

D95V**

68

Hydrogen(H, 1, 1)

D95V**